Information card for entry 2011423

Structure parameters

• Common name: DSI(Diaryl Sulfonyl Imidazolone)
• Chemical name: [(S)-(+)-4-Phenyl-1-[1-(4-aminobenzoyl)indoline-5-sulfonyl]-4,5-dihydro- 2-imidazolone] 0.5-hydrochloride
• Formula: C48 H45 Cl N8 O8 S2
• Calculated formula: C48 H45 Cl N8 O8 S2
• SMILES: S(=O)(=O)(N1C(=O)N[C@H](C1)c1ccccc1)c1ccc2N(C(=O)c3ccc([NH3+])cc3)CCc2c1.S(=O)(=O)(N1C(=O)N[C@H](C1)c1ccccc1)c1ccc2N(C(=O)c3ccc(N)cc3)CCc2c1.[Cl-]
• Title of publication: Multicentre hydrogen bonds in a 2:1 arylsulfonylimidazolone hydrochloride salt
• Authors of publication: Park, Kyung-Lae; Moon, Byoung-Gi; Jung, Sang-Hun; Kim, Jin-Gyu; Suh, Il-Hwan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 10
• Pages of publication: 1247 - 1250
• a: 28.945 ± 0.003 Å
• b: 6.5473 ± 0.0009 Å
• c: 27.526 ± 0.002 Å
• α: 90°
• β: 117.622 ± 0.007°
• γ: 90°
• Cell volume: 4621.9 ± 0.9 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.082
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes